Morphology evolution of fcc Ru nanoparticles under hydrogen atmosphere.

Tuning the morphology and structural evolution of metal nanoparticles to expose specific crystal facets in a certain reaction atmosphere is conducive to designing catalysts with a high catalytic activity. Herein, coverage dependent hydrogen adsorption on seven fcc Ru surfaces was investigated using density functional theory (DFT) calculations. The morphology evolution of the fcc Ru nanoparticles under the reactive environment was further illustrated using the multiscale structure reconstruction (MSR) model, which combines the DFT results with the Fowler-Guggenheim (F-G) adsorption isotherm and the Wulff construction. At constant pressure, the shape of a fcc Ru nanoparticle changes from a rhombic dodecahedron to a truncated octahedron with an increase of the temperature. More importantly, the desired Ru morphology, with abundant open facets, was predicted to occur at a high temperature and low pressure. Our results provide an insightful understanding of the reshaping of Ru nanoparticles during real reactions, which is crucial for its rational design for use as a nanocatalyst.